2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid

C32H43N3O9 — CID 18476987

About 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid

2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 18476987) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 18476987
• Molecular Formula: C32H43N3O9
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid
• SMILES: CCCCCN(C)C(=O)C(Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H43N3O9/c1-6-7-11-16-35(5)29(39)25(19-22-14-15-26(43-20-27(36)37)23(17-22)30(40)41)33-28(38)24(18-21-12-9-8-10-13-21)34-31(42)44-32(2,3)4/h8-10,12-15,17,24-25H,6-7,11,16,18-20H2,1-5H3,(H,33,38)(H,34,42)(H,36,37)(H,40,41)
• InChIKey: FNSRHBFSMAIXRM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid (CID 18476987) is 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid is CCCCCN(C)C(=O)C(Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is FNSRHBFSMAIXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-6-7-11-16-35(5)29(39)25(19-22-14-15-26(43-20-27(36)37)23(17-22)30(40)41)33-28(38)24(18-21-12-9-8-10-13-21)34-31(42)44-32(2,3)4/h8-10,12-15,17,24-25H,6-7,11,16,18-20H2,1-5H3,(H,33,38)(H,34,42)(H,36,37)(H,40,41).

What are the key properties of 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid?

2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 613.71 g/mol, XLogP of 3.66, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 18476987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).